Brittle fracture toughnesses of GaN and AlN from first-principles surface-energy calculations

2015 ◽  
Vol 106 (21) ◽  
pp. 212103 ◽  
Author(s):  
C. E. Dreyer ◽  
A. Janotti ◽  
C. G. Van de Walle
Keyword(s):  
Brittle Fracture ◽  
Surface Energy ◽  
First Principles ◽  
Energy Calculations

The annealed (0001) α-alumina surface and its influence on thin-film growth

1995 ◽  
Vol 53 ◽  
pp. 336-337
Author(s):  
Michael W. Bench ◽  
Paul G. Kotula ◽  
C. Barry Carter
Keyword(s):  
Electron Microscopy ◽  
Surface Energy ◽  
Film Growth ◽  
Thin Film Growth ◽  
Energy Calculations ◽  
Transmission Electron ◽  
Reflection Electron Microscopy ◽  
Low Energy Electron ◽  
Surface Nature

The growth of semiconductors, superconductors, metals, and other insulators has been investigated using alumina substrates in a variety of orientations. The surface state of the alumina (for example surface reconstruction and step nature) can be expected to affect the growth nature and quality of the epilayers. As such, the surface nature has been studied using a number of techniques including low energy electron diffraction (LEED), reflection electron microscopy (REM), transmission electron microscopy (TEM), molecular dynamics computer simulations, and also by theoretical surface energy calculations. In the (0001) orientation, the bulk alumina lattice can be thought of as a layered structure with A1-A1-O stacking. This gives three possible terminations of the bulk alumina lattice, with theoretical surface energy calculations suggesting that termination should occur between the Al layers. Thus, the lattice often has been described as being made up of layers of (Al-O-Al) unit stacking sequences. There is a 180° rotation in the surface symmetry of successive layers and a total of six layers are required to form the alumina unit cell.

SURFACE ENERGY ENGINEERING OF Cu SURFACE BY STRAIN: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 20 (06) ◽  
pp. 1350054 ◽  
Author(s):  
L. HE ◽  
Y. W. LIU ◽  
W. J. TONG ◽  
J. G. LIN ◽  
X. F. WANG
Keyword(s):  
Surface Energy ◽  
First Principles ◽  
Strain Distribution ◽  
First Principles Calculations ◽  
Surface Energies ◽  
Energy Engineering

Surface energies of strained Cu surfaces were studied systematically using first-principles methods. Results showed that the strain-stabilization of Cu surface was anisotropic and strongly related to the strain distribution. This strain-induced approach could be used as an effective way to engineer the surface energies of metals.

scholarly journals Towards a standardized setup for surface energy calculations

2017 ◽  
Vol 95 (8) ◽  
Author(s):  
Jakub W. Kaminski ◽  
Peter Kratzer ◽  
Christian Ratsch
Keyword(s):  
Surface Energy ◽  
Energy Calculations

Surface energy for brittle fracture of alkali halides from lattice dynamics

1975 ◽  
Vol 48 (2) ◽  
pp. 561-576 ◽  
Author(s):  
G. Benedek ◽  
S. Boffi ◽  
G. Caglioti ◽  
J.C. Bilello
Keyword(s):  
Brittle Fracture ◽  
Surface Energy ◽  
Lattice Dynamics ◽  
Alkali Halides

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

First-principles insights into ammonia decomposition on MoN (0001) surface

2021 ◽  
Author(s):  
kun yuan ◽  
pengju hao ◽  
Xiaolin Li ◽  
Yang Zhou ◽  
jiangbo zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Surface Energy ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Slab Model ◽  
Ammonia Adsorption ◽  
Functional Theory ◽  
Dehydrogenation Mechanism

Density functional theory (DFT) and periodic slab model were used to study the geometric structure, electronic structure and dehydrogenation mechanism of ammonia adsorption on MoN (0001) surface. The surface energy...

Two-dimensional MOF-based Liquid Marbles: Surface Energy Calculations and Efficient Oil-Water Separation Using a ZIF-9-III@PVDF Membrane

2021 ◽  
Author(s):  
Jayaramulu Kolleboyina ◽  
HANEESH SAINI ◽  
Parashuram Kallem ◽  
Eva Otyepková ◽  
Florian Geyer ◽  
...  
Keyword(s):  
Surface Energy ◽  
Two Dimensional ◽  
Water Separation ◽  
Pvdf Membrane ◽  
Energy Calculations ◽  
Liquid Marbles ◽  
Droplet Form ◽  
Oil Water Separation ◽  
Oil Water ◽  
Aqueous Droplet

Superhydrophobic MOF-nanosheets assembled on the outside of an aqueous droplet form ‘liquid marbles’. A facile mechanochemical-based synthesis followed by ultrasonication was used to prepare two-dimensional superhydrophobic-oleophilic MOF nanosheets of a...

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